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Peroxidase-like CuS nanozyme-based sensor array for the quantification and discrimination of ascorbic acid 用于抗坏血酸定量和鉴别的过氧化物酶样 CuS 纳米酶传感器阵列
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-08 DOI: 10.1007/s11051-024-06172-3
Qianyun Ye, Wenhao Wang, Mingxin Jiang, Xiaohuan Sun, Jie Han

The peroxidase (POD)-like nanozymes are regarded as facile and convenient toolkits for the quantification of ascorbic acid (AA). Nevertheless, their insufficient specificity for AA in comparison to other biological antioxidants, such as glutathione (GSH) and cysteine (Cys), severely hindered the discrimination of AA in complex systems. To attain simultaneous quantification and discrimination of AA from GSH and Cys, a CuS nanoparticles-based sensor array with multichannel output signals is constructed in this study. The CuS nanoparticles exhibit superior POD-like activity and can effectively initiate the oxidation of 3, 3′, 5, 5′-tertamethylbenzidine (TMB) to oxidized TMB (oxTMB), accompanied by a measurable change in UV–Vis absorption, solution color and photothermal performance. However, in the presence of antioxidants, the aforementioned process is inhibited and the oxTMB is reduced back to TMB, resulting in signal (UV–Vis absorption, RGB and photothermal heating temperature) changes corresponding to the identity and concentration of antioxidants. As a consequence, by creating a finger print pattern using the multichannel output signals through linear discriminant analysis (LDA) and principal component analysis (PCA), the CuS nanoparticle-based sensor array enables the simultaneous quantification and discrimination of AA from GSH and Cys both in aqueous solution and human serum. This study presents a novel approach for the precise quantification and differentiation of AA and shows great potential in practical application.

过氧化物酶(POD)类纳米酶被认为是量化抗坏血酸(AA)的简便工具包。然而,与谷胱甘肽(GSH)和半胱氨酸(Cys)等其他生物抗氧化剂相比,它们对 AA 的特异性不足,严重阻碍了在复杂系统中对 AA 的分辨。为了实现 AA 与 GSH 和 Cys 的同时定量和鉴别,本研究构建了一种基于 CuS 纳米颗粒的多通道输出信号的传感器阵列。CuS 纳米颗粒表现出卓越的 POD 类活性,能有效地将 3, 3′, 5, 5′--tertamethylbenzidine (TMB) 氧化为氧化 TMB(oxTMB),并伴随着可测量的紫外可见吸收、溶液颜色和光热性能的变化。然而,在抗氧化剂存在的情况下,上述过程会受到抑制,oxTMB 会还原成 TMB,从而产生与抗氧化剂的特性和浓度相对应的信号(紫外可见吸收、RGB 和光热加热温度)变化。因此,通过线性判别分析(LDA)和主成分分析(PCA),利用多通道输出信号创建指纹图案,基于 CuS 纳米粒子的传感器阵列可同时定量和判别水溶液和人体血清中的 AA 与 GSH 和 Cys。这项研究提出了一种精确定量和区分 AA 的新方法,并显示出巨大的实际应用潜力。
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引用次数: 0
Moiré-regulated composition evolution kinetics of bicomponent nanoclusters 双组分纳米团簇的莫伊里调控成分演变动力学
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-06 DOI: 10.1007/s11051-024-06171-4
Mikhail Khenner

A simple model and computation of Moiré-regulated composition evolution kinetics of bicomponent nanoclusters is presented. Assuming continuous adsorbate coverage on top of 2D bilayer and Moiré potential-driven nanocluster formation at fcc sites of Moiré landscape, these sites experience the influx of one component of a bicomponent adsorbate and the outflux of another component. Kinetics of this process is characterized for several combinations of adsorption potentials and their relative strengths.

本文提出了双组分纳米团簇的莫伊雷调控成分演变动力学的简单模型和计算方法。假定二维双分子层顶部有连续的吸附剂覆盖,莫伊里电位驱动纳米团簇在莫伊里地貌的 fcc 位点形成,这些位点会经历双组分吸附剂中一种组分的流入和另一种组分的流出。针对几种吸附电位组合及其相对强度,研究了这一过程的动力学特征。
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引用次数: 0
DFT study of the structures and electronic properties of Au cluster– and Pt cluster–functionalized BC3 nanosheets and their effects on sensing and adsorption of volatile organic compounds 金簇和铂簇功能化 BC3 纳米片的结构和电子特性及其对挥发性有机化合物的传感和吸附效应的 DFT 研究
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-05 DOI: 10.1007/s11051-024-06168-z
Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Bharti Kumari, Soumya V. Menon, Noor Abdulsatar Majeed, Rajni Verma, M. Ravi Kumar, Zainab Ahmed Hamodi, Saeb Jasim Al-shuwaili, Hussein Ghafel Shakie, M. Al-hedrewy

Density functional theory (DFT) calculations were completed to explore the adsorption of volatile organic compounds including 2-propenal, acetic acid, and acetone molecules on the Au cluster– and Pt cluster–functionalized BC3 substrates. Our formation energy calculations revealed the thermodynamic stability of the constructed Au cluster and Pt cluster modified BC3 systems. Au and Pt functionalization approach was utilized in this work to amend the adsorption capability of volatile organic molecules on the BC3 surface. Our results exhibited the strong chemical adsorption of 2-propenal, acetic acid, and acetone molecules on the active Pt and Au sites. In all three volatile organic compounds studied, O atoms as reactive sites showed their great tendency to react with the Au and Pt modified surface. The band structure, density of states (DOS), and molecular orbitals were discussed to evaluate the effects of the adsorption of VOC gas molecules on the electronic properties of modified BC3 nanosheets. Thus, Au– and Pt cluster–functionalized BC3 nanosheets can serve as effective nanosensors for detection of volatile organic compounds.

我们完成了密度泛函理论(DFT)计算,以探索挥发性有机化合物(包括 2-丙烯醛、乙酸和丙酮分子)在金簇和铂簇功能化 BC3 基底上的吸附情况。我们的形成能计算揭示了所构建的金簇和铂簇修饰 BC3 系统的热力学稳定性。本研究利用金和铂功能化方法来改善 BC3 表面对挥发性有机分子的吸附能力。我们的研究结果表明,活性铂和金位点对 2-丙烯醛、乙酸和丙酮分子具有很强的化学吸附能力。在研究的所有三种挥发性有机化合物中,作为反应位点的 O 原子都显示出与金和铂修饰表面发生反应的巨大趋势。通过讨论带状结构、状态密度(DOS)和分子轨道,评估了吸附挥发性有机化合物气体分子对改性 BC3 纳米片电子特性的影响。因此,金簇和铂簇功能化 BC3 纳米片可作为检测挥发性有机化合物的有效纳米传感器。
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引用次数: 0
Surface-enhanced Raman scattering gold nanoplatelets synthesized using extracts of the Cercis Canadensis flower 利用柞树花提取物合成的表面增强拉曼散射金纳米颗粒
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-04 DOI: 10.1007/s11051-024-06170-5
Dariush Aligholizadeh, Wilson Turner, Landon Bechdel, Kameron Langford, Maksym Zhukovskyi, Mary Sajini Devadas

Non-spherical nanostructures such as multilayered polygons and branched Au nanoparticles demonstrate high Surface-enhanced Raman scattering (SERS) performance due to their plasmonic nature and anisotropic morphology. Unfortunately, their syntheses often involve multiple steps and complex reagents. In particular, a conventional synthesis of Au nanoplatelets (AuNPt) involves a toxic cationic surfactant that should be substituted with more ecologically friendly reagents. Herein, we demonstrate the synthesis of AuNPt utilizing organic biomolecules from the plant Cercis Canadensis. These SERS-capable AuNPt are also shown to undergo a distinctive structural modification through plasma-dependent etching of the nanoparticle. This etching allows, in high yield, the {111} facets to develop surface undulations and perforations through the entire structure that increases anisotropy. The AuNPt are demonstrated to be surfactant-free through the absence of hydrocarbons in the IR spectra and EDX measurements. The nanoplatelets displayed a 17.142 ± 1.193 × Raman to SERS peak enhancement, 4133% increase of the area under the curve, and a 1580% increase in the FWHM in the fingerprint 1341 cm−1 peak of p-nitrothiophenol. Measurements were done in liquid- and solid-phase to demonstrate the versatility of the AuNPts.

多层多边形和支化金纳米粒子等非球形纳米结构因其等离子性质和各向异性形态而具有很高的表面增强拉曼散射(SERS)性能。遗憾的是,它们的合成往往涉及多个步骤和复杂的试剂。特别是,金纳米颗粒(AuNPt)的传统合成涉及一种有毒的阳离子表面活性剂,应该用更环保的试剂来替代。在本文中,我们展示了利用植物 Cercis Canadensis 中的有机生物分子合成 AuNPt 的方法。这些具有 SERS 功能的 AuNPt 还通过等离子体对纳米粒子的刻蚀进行了独特的结构修饰。这种蚀刻使{111}面在整个结构中形成高产率的表面起伏和穿孔,从而增加了各向异性。通过红外光谱和 EDX 测量,证明 AuNPt 不含表面活性剂。纳米微粒的拉曼峰与 SERS 峰的比值提高了 17.142 ± 1.193 倍,曲线下面积增加了 4133%,对硝基苯硫酚指纹 1341 cm-1 峰的全宽均方根(FWHM)增加了 1580%。测量在液相和固相中进行,以证明 AuNPts 的多功能性。
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引用次数: 0
Enhanced performance of V2+-doped MAPbI2Br perovskite films in solar cells: structural, optical, and photovoltaic insights 太阳能电池中掺杂 V2+ 的 MAPbI2Br 包晶石薄膜的性能提升:结构、光学和光伏方面的见解
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1007/s11051-024-06158-1
Badriah S. Almutairi, Saddam Hussain, M. I. Khan, Aiyeshah Alhodaib, R. E. Núñez-Jaquez, C. P. Barrios-Durstewitz

Sol-gel dip-coating technique has adapted a thin film of CH3NH3PbI2Br (MAPbI2Br) on a glass FTO substrate. The structure of the film shown from the X-ray diffraction is cubic, and the appearance indicates that the film is significantly crystalline. The V2+ 5%-doped film demonstrated a significant geometric increase in the crystallite size to 34.52 nm, a sharp decrease in the bandgap energy to 1.79 eV, an elevation in the refractive index to 2.41, and a decrease in the extinction coefficient to 1.66. Additionally, this material’s conduction band edge complements the TiO2 electron transport layer appropriately. On the other hand, we constructed solar cells using the FTO/TiO2/MAPbI2Br/spiro-OMeTAD/Au configuration. Doping the MAPbI2Br film with 5% V2+ yielded the most remarkable results. It had a current density of 8.42 mA/cm2, an open-circuit voltage of 1.04 V, a fill factor of 0.76, and an efficiency of 6.58%. However, the electrochemical impedance spectroscopy (EIS) results for the same cell show that the device with 5% V2+ doping has a lower recombination rate than solar cells. This work has demonstrated that the doping effect of V2+ in the MAPbI2Br perovskite films, made of the 5% V-doped modification in the form of solar cells, improves performance and lays the groundwork for future advancements in provskite solar cells.

通过溶胶凝胶浸涂技术,在玻璃 FTO 基底上制备出了 CH3NH3PbI2Br(MAPbI2Br)薄膜。X 射线衍射显示薄膜的结构为立方体,外观表明薄膜具有明显的结晶性。掺杂了 V2+ 5% 的薄膜的晶体尺寸呈几何级数增长,达到 34.52 nm,带隙能急剧下降到 1.79 eV,折射率上升到 2.41,消光系数下降到 1.66。此外,这种材料的导带边缘与二氧化钛的电子传输层相得益彰。另一方面,我们利用 FTO/TiO2/MAPbI2Br/spiro-OMeTAD/Au 配置构建了太阳能电池。在 MAPbI2Br 薄膜中掺入 5% V2+ 的结果最为显著。它的电流密度为 8.42 mA/cm2,开路电压为 1.04 V,填充因子为 0.76,效率为 6.58%。然而,同一电池的电化学阻抗谱(EIS)结果显示,掺杂 5% V2+ 的器件的重组率低于太阳能电池。这项工作证明了在 MAPbI2Br 包晶石薄膜中 V2+ 的掺杂效应,以太阳能电池的形式制成的 5%V掺杂改性物提高了性能,并为未来衅晶石太阳能电池的发展奠定了基础。
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引用次数: 0
Construction of iron oxide nanoparticles modified with Angelica sinensis polysaccharide for the treatment of iron deficiency anemia 构建用当归多糖修饰的氧化铁纳米颗粒以治疗缺铁性贫血症
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-31 DOI: 10.1007/s11051-024-06169-y
Yuying Ma, Hai Wu, Min Jia, Zhijun Zhang, Jingwei Wang, Zhenggang Yue, Hong Wu, Tiehong Yang

This investigation is aimed to develop a novel iron supplement, iron oxide nanoparticles modified with Angelica sinensis polysaccharide (IONPs-ASP), for the treatment of iron deficiency anemia (IDA). IONPs-ASP was synthesized using the co-precipitation method and characterized for their structural features, physicochemical properties, and biocompatibility by TEM, SEM, FTIR, etc. The therapeutic effects of IONPs-ASP were assessed in a rat IDA model. IONPs-ASP was administered intravenously, and blood parameters were monitored. In addition, the preliminary safety of IONPs-ASP was evaluated by organ coefficients and histopathological staining. IONPs-ASP was successfully constructed, with a small particle size, core–shell structure, hydrophilicity, and good biocompatibility. Compared to unmodified IONPs, IONPs-ASP showed better stability and dispersion. In the IDA rat model, IONPs-ASP exhibited superior therapeutic efficacy than that of ASP or IONPs monotherapy. Furthermore, no abnormalities were observed in the organ coefficients and tissue section. IONPs-ASP not only has a superior therapeutic effect on IDA but also has the effect of the ASP on supplementing blood. Hence, it may be used as a new iron supplementing agent with double therapeutic efficacy on blood supplementation for the treatment of IDA.

Graphical Abstract

In this study, we constructed Angelica sinensis polysaccharide (ASP)–modified iron oxide nanoparticles (IONPs) and demonstrated the therapeutic effects of IONPs-ASP on iron deficiency anemia (IDA), which was associated with IONPs supplementation and APS-stimulated hematopoietic cell generation.

本研究旨在开发一种新型铁补充剂--当归多糖修饰的氧化铁纳米颗粒(IONPs-ASP),用于治疗缺铁性贫血(IDA)。IONPs-ASP 采用共沉淀法合成,并通过 TEM、SEM、FTIR 等对其结构特征、理化性质和生物相容性进行了表征。在大鼠 IDA 模型中评估了 IONPs-ASP 的治疗效果。大鼠静脉注射 IONPs-ASP 并监测血液参数。此外,还通过器官系数和组织病理学染色评估了 IONPs-ASP 的初步安全性。结果表明,IONPs-ASP具有粒径小、核壳结构、亲水性和良好的生物相容性等特点。与未改性的IONPs相比,IONPs-ASP具有更好的稳定性和分散性。在 IDA 大鼠模型中,IONPs-ASP 的疗效优于 ASP 或 IONPs 单药。此外,器官系数和组织切片均未发现异常。IONPs-ASP不仅对IDA具有卓越的治疗效果,而且还具有ASP的补血效果。图解摘要在这项研究中,我们构建了当归多糖(ASP)修饰的氧化铁纳米颗粒(IONPs),并证明了IONPs-ASP对缺铁性贫血(IDA)的治疗作用,这种作用与IONPs的补充和APS刺激的造血细胞生成有关。
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引用次数: 0
Biogenic ZnO nanoparticles synthesized using Halimeda opuntia seaweed extract: A sustainable approach for promoting horse gram seed germination 利用 Halimeda opuntia 海藻提取物合成的生物纳米氧化锌颗粒:促进马齿苋种子发芽的可持续方法
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-31 DOI: 10.1007/s11051-024-06150-9
S. Bhuvaneshwari, K. Padmalochana, A. Natarajan, P. Janani, S. Vimal

Rapid and uniform seed germination is crucial for optimizing crop productivity and economic returns in commercial agriculture, thereby contributing to global food security. Hence, this study explored the effect of impact of ZnO nanoparticles (ZnO NPs) synthesized using Halimeda opuntia (L.) Lam. extract on the seed germination of horse gram, Macrotyloma uniflorum (Lam.) Verdc. When compared to the control, the ZnO NPs significantly improved seed germination, shoot length, root length, dry matter, and vigor index of the seeds of horse gram, M. uniflorum. The optimal concentration of the ZnO NPs for these improvements was 75 ppm, resulting in a 94% germination rate, 11.88 cm shoot length,19.77 cm root length, 374.8 mg dry matter, and 2876.4 vigor index. Biochemical analysis revealed that ZnO NPs stimulated the activities of antioxidant enzymes, catalase (CAT), superoxide dismutase (SOD), and peroxidase (POD) in germinated seeds while reducing malondialdehyde (MDA) content, a marker of oxidative stress. These findings suggest that ZnO NPs enhance horse gram seed germination through improved antioxidant defense and reduced oxidative stress. Overall, this study validates the potential of ZnO NPs as a promising eco-friendly approach for promoting horse gram seed germination and potentially improving crop yield.

快速、均匀的种子萌发对于优化作物生产力和商业农业的经济回报至关重要,从而有助于全球粮食安全。因此,本研究探讨了使用 Halimeda opuntia (L.) Lam.提取物合成的氧化锌纳米颗粒(ZnO NPs)对马齿苋(Macrotyloma uniflorum (Lam.) Verdc.)种子萌发的影响。与对照相比,氧化锌氮氧化物能显著提高马齿苋种子的萌发率、芽长、根长、干物质和活力指数。氧化锌氮氧化物的最佳浓度为 75 ppm,可提高种子发芽率 94%、芽长 11.88 厘米、根长 19.77 厘米、干物质 374.8 毫克和活力指数 2876.4。生化分析表明,氧化锌氮氧化物能刺激发芽种子中的抗氧化酶、过氧化氢酶(CAT)、超氧化物歧化酶(SOD)和过氧化物酶(POD)的活性,同时降低氧化应激的标志物丙二醛(MDA)的含量。这些研究结果表明,氧化锌氮氧化物可通过提高抗氧化防御能力和降低氧化应激来提高马齿苋种子的萌发率。总之,这项研究验证了氧化锌氮氧化物作为一种促进马齿苋种子萌发并提高作物产量的生态友好型方法的潜力。
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引用次数: 0
Root-knot nematode suppression through biogenic silver nanoparticles: a promising path for sustainable agriculture 通过生物银纳米粒子抑制根结线虫:可持续农业的可行之路
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-29 DOI: 10.1007/s11051-024-06160-7
Vinothini Arumugam, Aashaq Hussain Bhat, Iruthaya K. S. Savarirayan, Farid S. Ataya, Dalia Fouad

This study sought to identify and characterize Heterorhabditis indica, its symbiotic bacteria, and Meloidogyne incognita, while assessing the nematicidal efficacy of silver nanoparticles synthesized using Photorhabdus luminescens supernatant (PsAgNPs). Molecular and phylogenetic analyses verified the identity of H. indica and M. incognita, revealing no nucleotide discrepancies from previously characterized species. P. luminescens exhibited entomopathogenic properties, and its supernatant enabled the biosynthesis of PsAgNPs under optimal conditions (26 ± 2°C, pH 9). Characterization of PsAgNPs indicated a UV–visible absorption peak at 430 nm, a crystalline structure with an average particle size of 22.38 nm (XRD), and a zeta potential of -41.7 ± 0.74 mV, signifying high stability. FTIR analysis suggested that proteins and polysaccharides contributed to nanoparticle stabilization, while EDX confirmed 70.01% silver purity. SEM and TEM analyses demonstrated spherical nanoparticles with sizes ranging from 15.5 to 40 nm. In vitro bioassays revealed that PsAgNPs significantly suppressed M. incognita egg hatchability and juvenile mortality in a dose-dependent manner. At 200 µg/mL, PsAgNPs reduced egg hatchability to 24.6% and caused 100% juvenile mortality. In contrast, the bacterial supernatant alone exhibited a lower efficacy. The LC50 values for PsAgNPs were 13.1 µg/mL and 14 µg/mL at 12 and 24 h, respectively, indicating potent nematicidal activity. In vivo pot experiments on tomato plants demonstrated a pronounced reduction in gall formation (95.3%) and egg mass production (93.1%) at 100 µg/mL PsAgNPs. Soil nematode populations were significantly reduced, with the lowest density recorded in PsAgNP-treated plants (53.3 juveniles). Additionally, PsAgNPs substantially enhanced plant growth, increasing fresh and dry shoot and root biomass by 61.2% and 64.6%, respectively, compared to controls. Histopathological analysis corroborated reduced tissue damage in PsAgNP-treated plants. These results underscore the potential of PsAgNPs as a viable biocontrol agent for managing M. incognita, presenting an environmentally sustainable alternative to traditional nematicides.

本研究旨在确定籼异型丝虫、其共生细菌和黑僵菌的身份和特征,同时评估利用光杆线虫上清液合成的银纳米粒子(PsAgNPs)的杀线虫功效。分子和系统进化分析验证了 H. indica 和 M. incognita 的身份,发现其核苷酸与之前鉴定的物种没有差异。P. luminescens 具有昆虫致病特性,其上清液可在最佳条件下(26 ± 2°C,pH 9)生物合成 PsAgNPs。PsAgNPs 的表征表明,其紫外可见吸收峰在 430 纳米处,为晶体结构,平均粒径为 22.38 纳米(XRD),Zeta 电位为 -41.7 ± 0.74 mV,表明其具有高稳定性。傅立叶变换红外分析表明,蛋白质和多糖有助于纳米粒子的稳定,而乙二胺四乙酸氧化物检测则证实银的纯度为 70.01%。扫描电子显微镜(SEM)和电子显微镜(TEM)分析表明,纳米颗粒呈球形,大小在 15.5 纳米到 40 纳米之间。体外生物测定显示,PsAgNPs 能以剂量依赖的方式显著抑制 M. incognita 的卵孵化率和幼虫死亡率。当 PsAgNPs 的浓度为 200 µg/mL 时,卵孵化率降低到 24.6%,幼虫死亡率为 100%。相比之下,单独使用细菌上清液的效力较低。在 12 和 24 小时内,PsAgNPs 的半数致死浓度分别为 13.1 µg/mL 和 14 µg/mL,这表明其具有很强的杀线虫活性。在番茄植株上进行的活体盆栽实验表明,当 PsAgNPs 的浓度为 100 µg/mL 时,虫瘿的形成(95.3%)和虫卵的产生(93.1%)明显减少。土壤中的线虫数量明显减少,PsAgNP 处理过的植物中线虫密度最低(53.3 条幼虫)。此外,PsAgNPs 还大大促进了植物的生长,与对照组相比,新鲜和干燥嫩枝和根的生物量分别增加了 61.2% 和 64.6%。组织病理学分析证实,PsAgNP 处理过的植物组织损伤减少。这些结果凸显了 PsAgNPs 作为一种可行的生物防治剂防治 M. incognita 的潜力,为传统杀线虫剂提供了一种环境可持续发展的替代品。
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引用次数: 0
Exploring the interaction of graphene-based nanomaterials with atherosclerosis-related protein targets: insights from molecular docking and dynamics simulations 探索石墨烯基纳米材料与动脉粥样硬化相关蛋白靶标的相互作用:分子对接和动力学模拟的启示
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-28 DOI: 10.1007/s11051-024-06162-5
Farizah Hanim Lat, Ahmad Naqib Shuid, Mohd Yusmaidie Aziz, Muhammad Mahyiddin Ramli, Rafeezul Mohamed

Atherosclerosis, a chronic inflammatory condition, is characterized by the accumulation of foam cells derived from macrophages that engulf oxidized low-density lipoprotein (oxLDL) via scavenger receptors and atherosclerosis-related protein receptors. Our initial investigation revealed that pristine graphene, lacking functional groups, exhibits a substantial binding affinity for both scavenger receptors (CD36, SRA1, LOX1) and atherosclerosis-related protein such as Toll-like receptor 4 (TLR4). This observation led us to postulate that graphene oxide (GO) and reduced graphene oxide (rGO), enriched with functional groups, may demonstrate even more robust binding capabilities. In the present study, our objective was to explore these binding interactions through molecular docking and molecular dynamics (MD) simulations involving graphene-based nanomaterials, including graphene, GO, and rGO, in relation to their interactions with atherosclerosis-related protein receptors. This allowed us to anticipate their potential influence on the formation of foam cells derived from macrophages. We employed AutodockVina for molecular docking analysis, assessing the ligands (graphene, GO, and rGO) and predicting the active binding sites on atherosclerosis-related protein receptors (LOX-1, SRA-1, TLR4, and CD36) with the assistance of P2Rank. Remarkably, the docking scores for graphene, GO, and rGO with all target proteins consistently fell below − 5 kcal/mol. Our exploration was further enriched by the application of the BINANA binding analyzer 2.2, which facilitated the visualization of intricate protein–ligand interactions. Additionally, the analysis of MD simulations using the CHARMM force field revealed significant conformational changes and binding energy within the protein–ligand complexes, notably occurring within the initial 100 ns (ns) of the simulations. These findings provide invaluable insights into the potential role of graphene-based nanomaterials in modulating the development of atherosclerosis.

动脉粥样硬化是一种慢性炎症,其特征是由巨噬细胞产生的泡沫细胞堆积,巨噬细胞通过清道夫受体和动脉粥样硬化相关蛋白受体吞噬氧化低密度脂蛋白(oxLDL)。我们的初步研究发现,缺乏功能基团的原始石墨烯与清道夫受体(CD36、SRA1、LOX1)和动脉粥样硬化相关蛋白(如 Toll 样受体 4 (TLR4))都有很强的结合亲和力。这一观察结果让我们推测,富含功能基团的氧化石墨烯(GO)和还原氧化石墨烯(rGO)可能会表现出更强大的结合能力。在本研究中,我们的目标是通过涉及石墨烯基纳米材料(包括石墨烯、GO 和 rGO)的分子对接和分子动力学(MD)模拟,探讨它们与动脉粥样硬化相关蛋白受体的相互作用。这使我们能够预测它们对巨噬细胞泡沫细胞形成的潜在影响。我们采用 AutodockVina 进行分子对接分析,评估配体(石墨烯、GO 和 rGO),并在 P2Rank 的帮助下预测动脉粥样硬化相关蛋白受体(LOX-1、SRA-1、TLR4 和 CD36)上的活性结合位点。值得注意的是,石墨烯、GO 和 rGO 与所有目标蛋白质的对接得分始终低于 - 5 kcal/mol。BINANA 结合分析器 2.2 的应用进一步丰富了我们的探索,它有助于将错综复杂的蛋白质配体相互作用可视化。此外,使用 CHARMM 力场进行的 MD 模拟分析表明,蛋白质配体复合物的构象和结合能发生了显著变化,尤其是在模拟的最初 100 毫微秒(ns)内。这些发现为了解石墨烯基纳米材料在调节动脉粥样硬化发展过程中的潜在作用提供了宝贵的见解。
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引用次数: 0
Probing the magnetic features of kesterite nanolattice using computational simulations 利用计算模拟探索开斯特石纳米晶格的磁性特征
IF 2.1 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-26 DOI: 10.1007/s11051-024-06164-3
Z. Fadil, Chaitany Jayprakash Raorane, R. El Fdil, D. Kabouchi, A. Mhirech, E. Salmani, Razan A. Alshgari, Saikh Mohammad, P. Rosaiah, Seong Cheol Kim

The current study uses Monte Carlo simulations to elucidate the magnetic dynamics of the Kesterite nanolattice. The study of magnetizations and susceptibilities in dependence on temperature reveals essential information about the transition between ordered and disordered magnetic phases. The study highlights the critical roles of temperature, external magnetic field (H), and exchange coupling parameters (J2/J1, J3/J1) in shaping the magnetic characteristics of the system. In particular, the response of the blocking temperature (TB/J1) to these factors was highlighted, which enhances our understanding of the magnetic behavior of the Kesterite nanolattice. These results provide valuable insights, essential for potential applications in various nanotechnological fields.

目前的研究使用蒙特卡罗模拟来阐明 Kesterite 纳米晶格的磁动力学。对磁化率和磁感应强度随温度变化的研究揭示了有序磁相和无序磁相之间转变的基本信息。研究强调了温度、外磁场(H)和交换耦合参数(J2/J1、J3/J1)在塑造系统磁性特征方面的关键作用。尤其是阻挡温度 (TB/J1) 对这些因素的响应,加深了我们对 Kesterite 纳米晶格磁性行为的理解。这些结果提供了宝贵的见解,对各种纳米技术领域的潜在应用至关重要。
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Journal of Nanoparticle Research
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